Structure of PDB 8pux Chain A Binding Site BS01

Receptor Information
>8pux Chain A (length=199) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLGTARLQLVEFSAFVEPPHLFVHISQCPSPPLESVDVRQIYDKFPEKKG
GLRELYDRGPPHAFFLVKFWADLNWSGGFYGVSSQYESLEHMTLTCSSKV
CSFGKQVVEKVETERAQLEDGRFVYRLLRSPMCEYLVNFLHKLRQLPERY
MMNSVLENFTILQVVTNRDTQELLLCTAYVFEVSTSERGAQHHIYRLVR
Ligand information
Ligand IDB3F
InChIInChI=1S/C20H26N2O2/c1-3-5-8-14-24-17-11-9-10-16(15-17)21-18-12-6-7-13-19(18)22-20(23)4-2/h6-7,9-13,15,21H,3-5,8,14H2,1-2H3,(H,22,23)
InChIKeyPLPSUHSYADCJSK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCOc1cccc(Nc2ccccc2NC(=O)CC)c1
OpenEye OEToolkits 2.0.7CCCCCOc1cccc(c1)Nc2ccccc2NC(=O)CC
FormulaC20 H26 N2 O2
Name~{N}-[2-[(3-pentoxyphenyl)amino]phenyl]propanamide
ChEMBL
DrugBank
ZINC
PDB chain8pux Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8pux Development of HC-258, a Covalent Acrylamide TEAD Inhibitor That Reduces Gene Expression and Cell Migration
Resolution2.05 Å
Binding residue
(original residue number in PDB)		F233 A235 V329 S345 C380 I408 Q410 F428
Binding residue
(residue number reindexed from 1)		F12 A14 V82 S98 C133 I161 Q163 F181
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8pux, PDBe:8pux, PDBj:8pux
PDBsum8pux
PubMed38116405
UniProtQ15562|TEAD2_HUMAN Transcriptional enhancer factor TEF-4 (Gene Name=TEAD2)

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